REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3fsh_1_C DATA FIRST_RESID 580 DATA SEQUENCE RMLVQRKDEL LQQARKRFLN K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 580 R HA 0.000 nan 4.340 nan 0.000 0.208 580 R C 0.000 176.299 176.300 -0.001 0.000 0.893 580 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 580 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 581 M N 2.171 121.770 119.600 -0.001 0.000 2.494 581 M HA 0.238 4.718 4.480 0.001 0.000 0.232 581 M C 1.112 177.412 176.300 -0.001 0.000 1.137 581 M CA 0.408 55.708 55.300 -0.001 0.000 1.012 581 M CB 0.087 32.687 32.600 -0.000 0.000 1.567 581 M HN 0.288 nan 8.290 nan 0.000 0.486 582 L N 0.024 121.246 121.223 -0.001 0.000 2.217 582 L HA -0.065 4.275 4.340 0.001 0.000 0.211 582 L C 2.199 179.068 176.870 -0.002 0.000 1.107 582 L CA 1.094 55.933 54.840 -0.002 0.000 0.783 582 L CB -0.567 41.491 42.059 -0.002 0.000 0.919 582 L HN 0.117 nan 8.230 nan 0.000 0.442 583 V N -0.698 119.214 119.914 -0.002 0.000 2.427 583 V HA -0.285 3.835 4.120 0.001 0.000 0.248 583 V C 2.488 178.581 176.094 -0.002 0.000 1.051 583 V CA 1.299 63.597 62.300 -0.002 0.000 1.048 583 V CB -0.456 31.366 31.823 -0.002 0.000 0.666 583 V HN 0.469 nan 8.190 nan 0.000 0.456 584 Q N -0.310 119.489 119.800 -0.001 0.000 2.020 584 Q HA -0.178 4.162 4.340 0.001 0.000 0.202 584 Q C 2.657 178.657 176.000 -0.000 0.000 0.982 584 Q CA 1.588 57.391 55.803 -0.001 0.000 0.838 584 Q CB -0.110 28.628 28.738 -0.000 0.000 0.899 584 Q HN 0.536 nan 8.270 nan 0.000 0.423 585 R N 0.639 121.139 120.500 -0.000 0.000 2.091 585 R HA -0.141 4.200 4.340 0.001 0.000 0.238 585 R C 2.157 178.456 176.300 -0.001 0.000 1.136 585 R CA 1.303 57.403 56.100 -0.000 0.000 0.959 585 R CB -0.345 29.954 30.300 -0.000 0.000 0.856 585 R HN 0.262 nan 8.270 nan 0.000 0.437 586 K N 0.614 121.013 120.400 -0.002 0.000 2.026 586 K HA -0.188 4.132 4.320 0.001 0.000 0.208 586 K C 1.871 178.468 176.600 -0.004 0.000 1.048 586 K CA 1.766 58.050 56.287 -0.004 0.000 0.929 586 K CB -0.289 32.208 32.500 -0.005 0.000 0.713 586 K HN 0.097 nan 8.250 nan 0.000 0.439 587 D N 0.958 121.356 120.400 -0.003 0.000 2.123 587 D HA -0.182 4.458 4.640 0.001 0.000 0.196 587 D C 1.930 178.229 176.300 -0.001 0.000 0.992 587 D CA 1.222 55.220 54.000 -0.003 0.000 0.833 587 D CB 0.140 40.939 40.800 -0.002 0.000 0.954 587 D HN 0.062 nan 8.370 nan 0.000 0.455 588 E N -0.271 119.929 120.200 0.000 0.000 2.072 588 E HA -0.130 4.221 4.350 0.001 0.000 0.191 588 E C 2.123 178.725 176.600 0.004 0.000 0.985 588 E CA 0.327 56.728 56.400 0.003 0.000 0.801 588 E CB -0.428 29.274 29.700 0.003 0.000 0.750 588 E HN 0.329 nan 8.360 nan 0.000 0.452 589 L N 0.989 122.213 121.223 0.002 0.000 2.131 589 L HA -0.116 4.224 4.340 0.001 0.000 0.210 589 L C 2.104 178.975 176.870 0.001 0.000 1.092 589 L CA 1.309 56.150 54.840 0.002 0.000 0.759 589 L CB -0.539 41.520 42.059 0.000 0.000 0.903 589 L HN 0.125 nan 8.230 nan 0.000 0.435 590 L N -1.207 120.014 121.223 -0.003 0.000 2.023 590 L HA -0.145 4.195 4.340 0.001 0.000 0.205 590 L C 2.526 179.395 176.870 -0.001 0.000 1.073 590 L CA 1.228 56.063 54.840 -0.008 0.000 0.745 590 L CB -0.448 41.604 42.059 -0.012 0.000 0.900 590 L HN 0.340 nan 8.230 nan 0.000 0.435 591 Q N -0.095 119.706 119.800 0.003 0.000 2.135 591 Q HA -0.247 4.093 4.340 0.001 0.000 0.204 591 Q C 2.018 178.028 176.000 0.018 0.000 0.981 591 Q CA 1.556 57.364 55.803 0.009 0.000 0.856 591 Q CB -0.399 28.344 28.738 0.009 0.000 0.902 591 Q HN 0.624 nan 8.270 nan 0.000 0.425 592 Q N -0.036 119.774 119.800 0.017 0.000 2.020 592 Q HA -0.079 4.261 4.340 0.001 0.000 0.202 592 Q C 2.128 178.150 176.000 0.036 0.000 0.982 592 Q CA 1.368 57.185 55.803 0.024 0.000 0.838 592 Q CB -0.272 28.478 28.738 0.019 0.000 0.899 592 Q HN 0.408 nan 8.270 nan 0.000 0.423 593 A N 1.407 124.245 122.820 0.030 0.000 1.958 593 A HA -0.279 4.041 4.320 0.001 0.000 0.221 593 A C 2.028 179.657 177.584 0.075 0.000 1.178 593 A CA 1.780 53.842 52.037 0.042 0.000 0.642 593 A CB -0.513 18.494 19.000 0.012 0.000 0.816 593 A HN 0.253 nan 8.150 nan 0.000 0.453 594 R N -0.665 119.868 120.500 0.056 0.000 2.062 594 R HA -0.087 4.253 4.340 0.001 0.000 0.231 594 R C 2.180 178.564 176.300 0.140 0.000 1.136 594 R CA 1.399 57.552 56.100 0.089 0.000 0.948 594 R CB -0.248 30.078 30.300 0.044 0.000 0.845 594 R HN 0.313 nan 8.270 nan 0.000 0.430 595 K N 0.641 121.093 120.400 0.086 0.000 2.032 595 K HA -0.180 4.140 4.320 0.001 0.000 0.209 595 K C 2.022 178.668 176.600 0.077 0.000 1.048 595 K CA 1.348 57.677 56.287 0.070 0.000 0.927 595 K CB -0.398 32.127 32.500 0.042 0.000 0.712 595 K HN 0.019 nan 8.250 nan 0.000 0.441 596 R N 0.079 120.629 120.500 0.083 0.000 2.127 596 R HA -0.110 4.231 4.340 0.001 0.000 0.238 596 R C 2.166 178.526 176.300 0.099 0.000 1.134 596 R CA 1.161 57.306 56.100 0.074 0.000 0.975 596 R CB -0.452 29.892 30.300 0.074 0.000 0.865 596 R HN 0.215 nan 8.270 nan 0.000 0.447 597 F N -0.005 119.945 119.950 -0.000 0.000 2.118 597 F HA 0.064 4.591 4.527 -0.000 0.000 0.293 597 F C 1.287 177.087 175.800 -0.000 0.000 1.102 597 F CA 1.054 59.054 58.000 -0.000 0.000 1.247 597 F CB -0.067 38.933 39.000 -0.000 0.000 1.017 597 F HN -0.073 nan 8.300 nan 0.000 0.475 598 L N 0.911 122.213 121.223 0.131 0.000 2.749 598 L HA -0.107 4.234 4.340 0.001 0.000 0.245 598 L C 1.557 178.398 176.870 -0.049 0.000 1.156 598 L CA 0.404 55.261 54.840 0.028 0.000 0.890 598 L CB -0.856 41.269 42.059 0.109 0.000 1.036 598 L HN 0.365 nan 8.230 nan 0.000 0.441 599 N N 0.068 118.721 118.700 -0.079 0.000 2.557 599 N HA 0.030 4.770 4.740 0.001 0.000 0.217 599 N C -0.015 175.434 175.510 -0.101 0.000 1.062 599 N CA 0.273 53.285 53.050 -0.064 0.000 0.863 599 N CB 0.851 39.321 38.487 -0.027 0.000 1.390 599 N HN 0.103 nan 8.380 nan 0.000 0.445 600 K N 0.000 120.312 120.400 -0.147 0.000 2.780 600 K HA 0.000 4.320 4.320 0.001 0.000 0.191 600 K CA 0.000 56.196 56.287 -0.151 0.000 0.838 600 K CB 0.000 32.416 32.500 -0.139 0.000 1.064 600 K HN 0.000 nan 8.250 nan 0.000 0.543